tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate

C28H35NO5 — CID 130264319

IUPACtert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)CC3)cc1
InChIInChI=1S/C28H35NO5/c1-18-25(17-33-22-12-8-20-9-13-26(30)24(20)16-22)23(19-6-10-21(32-5)11-7-19)14-15-29(18)27(31)34-28(2,3)4/h6-8,10-12,16,18,23,25H,9,13-15,17H2,1-5H3/t18-,23+,25-/m1/s1
InChIKeySSGWPXNQMJLSJB-FMNCTDSISA-N
MW465.59 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate

tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130264319) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130264319
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Nametert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)CC3)cc1
InChIInChI=1S/C28H35NO5/c1-18-25(17-33-22-12-8-20-9-13-26(30)24(20)16-22)23(19-6-10-21(32-5)11-7-19)14-15-29(18)27(31)34-28(2,3)4/h6-8,10-12,16,18,23,25H,9,13-15,17H2,1-5H3/t18-,23+,25-/m1/s1
InChIKeySSGWPXNQMJLSJB-FMNCTDSISA-N
XLogP5.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677407
1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate
CID 138743570
tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate
CID 170266741
tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 159617066
6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 167693715
6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 175703033
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 153407395
tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677350
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate (CID 130264319) is tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate is COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)CC3)cc1.
What is the InChIKey of tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is SSGWPXNQMJLSJB-FMNCTDSISA-N. The full InChI is InChI=1S/C28H35NO5/c1-18-25(17-33-22-12-8-20-9-13-26(30)24(20)16-22)23(19-6-10-21(32-5)11-7-19)14-15-29(18)27(31)34-28(2,3)4/h6-8,10-12,16,18,23,25H,9,13-15,17H2,1-5H3/t18-,23+,25-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130264319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).